PC-Compounds ::= {
{
id {
id cid 53385093
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
f,
f,
f,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33
},
aid2 {
33,
33,
33,
18,
34,
56,
34,
12,
13,
37,
18,
21,
45,
24,
27,
50,
11,
12,
14,
13,
15,
17,
16,
18,
35,
36,
19,
38,
20,
39,
40,
41,
42,
20,
43,
44,
22,
23,
25,
46,
26,
47,
25,
26,
48,
49,
28,
29,
30,
51,
31,
52,
32,
53,
32,
54,
55,
34
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 42663, 10, -4 },
{ 39003, 10, -4 },
{ 52663, 10, -4 },
{ 51722, 10, -4 },
{ 64984, 10, -4 },
{ 56323, 10, -4 },
{ 32152, 10, -4 },
{ 4815, 10, -3 },
{ 87291, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 35259, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 47988, 10, -4 },
{ 45044, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 57935, 10, -4 },
{ 61042, 10, -4 },
{ 64614, 10, -4 },
{ 77506, 10, -4 },
{ 70827, 10, -4 },
{ 74399, 10, -4 },
{ 90397, 10, -4 },
{ 100182, 10, -4 },
{ 83719, 10, -4 },
{ 103289, 10, -4 },
{ 86825, 10, -4 },
{ 9661, 10, -3 },
{ 47663, 10, -4 },
{ 56323, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 47988, 10, -4 },
{ 54188, 10, -4 },
{ 47988, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 4401, 10, -3 },
{ 56901, 10, -4 },
{ 62688, 10, -4 },
{ 72753, 10, -4 },
{ 7854, 10, -3 },
{ 91431, 10, -4 },
{ 104323, 10, -4 },
{ 77652, 10, -4 },
{ 109356, 10, -4 },
{ 82685, 10, -4 },
{ 98537, 10, -4 },
{ 70353, 10, -4 }
},
y {
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 72019, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 518, 10, -2 },
{ 88967, 10, -4 },
{ 97216, 10, -4 },
{ 67894, 10, -4 },
{ 64847, 10, -4 },
{ 59847, 10, -4 },
{ 54847, 10, -4 },
{ 774, 10, -2 },
{ 69847, 10, -4 },
{ 49847, 10, -4 },
{ 59847, 10, -4 },
{ 79462, 10, -4 },
{ 64847, 10, -4 },
{ 54847, 10, -4 },
{ 91029, 10, -4 },
{ 100534, 10, -4 },
{ 83586, 10, -4 },
{ 95154, 10, -4 },
{ 102597, 10, -4 },
{ 85648, 10, -4 },
{ 106721, 10, -4 },
{ 108783, 10, -4 },
{ 114164, 10, -4 },
{ 118288, 10, -4 },
{ 123669, 10, -4 },
{ 125731, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 83596, 10, -4 },
{ 78273, 10, -4 },
{ 45906, 10, -4 },
{ 76047, 10, -4 },
{ 43647, 10, -4 },
{ 53647, 10, -4 },
{ 59847, 10, -4 },
{ 66047, 10, -4 },
{ 67947, 10, -4 },
{ 51747, 10, -4 },
{ 93582, 10, -4 },
{ 105149, 10, -4 },
{ 77693, 10, -4 },
{ 10849, 10, -3 },
{ 81034, 10, -4 },
{ 92601, 10, -4 },
{ 104168, 10, -4 },
{ 112885, 10, -4 },
{ 119567, 10, -4 },
{ 128284, 10, -4 },
{ 131625, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
11,
11,
13,
15,
16,
19,
21,
21,
22,
23,
24,
24,
27,
27,
28,
29,
30,
31
},
aid2 {
12,
13,
11,
12,
13,
15,
16,
19,
20,
20,
22,
23,
25,
26,
25,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 565, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B31800000000000000000000000000001600000003060
C000000000005801F400001F00100800000C08819E1032C8F2C99200A80325F25C008280202102
200899213064980820F2C09591842008609400C8C8071C89C09E80008000000200000001000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,
2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,
2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-y
l)acetamide;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,
2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-(4-phenylazanylphenyl)ethanam
ide;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,
2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H21N3O.C2HF3O2/c1-16-21(20-9-5-6-10-22(20)24-1
6)15-23(27)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-14,24-2
5H,15H2,1H3,(H,26,27);(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LKDUOSJXYBXLMU-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.16132606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H22F3N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC4=CC=CC=C4.C(=O)
(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC4=CC=CC=C4.C(=O)
(C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 942, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.16132606"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}